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Modeling the structure and interlayer interactions of twisted bilayer graphene
Fullerenes, Nanotubes and Carbon Nanostructures  (IF1.869),  Pub Date : 2021-09-22, DOI: 10.1080/1536383x.2021.1981295
Maxim E. Belenkov, Maria Brzhezinskaya, Vladimir A. Greshnyakov, Evgeny A. Belenkov


In this study, we have analyzed twist angles between layers at which the bilayer graphene (BLG) layer structure is periodic. In addition, the dependence of interlayer binding energies on the BLG layer’s twist angles was calculated using the atom-atom potential method. It was established that at small twist angles (below 4°) the interlayer binding energy changes monotonically, free of local energy minima and stable structural states. At large twist angles, the local energy minima positions weakly correlate with angles at which periodic Moiré superlattices arise.